Ion Distributions in Solution

弗里德曼教授得到了理论和 计算化学计划继续他的研究发展 离子溶液的统计力学理论。 弗里德曼使用 形式理论的基础上的积分方程处理的刚性， 非极化相互作用位点模型（ISM）哈密顿量。 使用此 理论模型，他试图解释：1）非平衡溶剂化 动力学，2）介电和电荷转移现象，以及3） 电解质中热力学、结构和输运现象 解决方案 结果将与计算机模拟进行比较， 实验 本研究项目的目的是改善可测量的 解的性质用相互作用来解释 在分子组成中。 这尤其是一个挑战， 离子溶液;离子电荷之间的力的长程 强烈影响可测量的性质和数学工具 需要将它们与分子模型联系起来。

Professor Friedman is supported by a grant from the Theoretical and Computational Chemistry Program to continue his research on developing statistical mechanical theories for ionic solutions. Friedman uses formal theory based on an integral equation treatment of a rigid, nonpolarizable interaction site model (ISM) Hamiltonian. Using this theoretical model, he seeks to explain: 1) non-equilibrium solvation dynamics, 2) dielectric and charge transfer phenomena, and 3) thermodynamic, structure and transport phenomena in electrolyte solutions. Results are to be compared with computer simulations and experiments. The aim of this research project is to improve the way the measurable properties of solutions are interpreted in terms of the interactions among the molecular constituents. This is particularly a challenge for ionic solutions; the long range of the forces between the ionic charges strongly affect both the measurable properties and the mathematical tools needed to relate them to the molecular models.